NaHo9S10

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296792 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

NaHo9S10

MP-ID

mp-3296792

Elements

Sites

Density

7.3722

g/cm³

Volume

411.75

Å³

Cell a

6.7199

Cell b

7.7515

Cell c

8.6623

α Angle

102.99

β Angle

97.44

γ Angle

106.76

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.72	8.2553	9.5	(0,0,1)
12.41	7.1337	6.6	(0,1,0)
13.99	6.3315	4.4	(0,1,-1)
14.07	6.2933	4.1	(1,0,0)
15.41	5.7485	3.5	(1,-1,0)
15.83	5.5988	3.2	(1,0,-1)
18.52	4.7904	2.8	(1,-1,1)
18.55	4.7835	1.8	(0,1,1)
19.10	4.6478	1.6	(1,-1,-1)
19.44	4.5670	1.2	(1,0,1)
21.18	4.1955	1.7	(1,1,-1)
21.53	4.1276	1.9	(0,0,2)
21.68	4.0983	1.5	(1,1,0)
21.69	4.0966	1.5	(0,1,-2)
23.18	3.8376	1.2	(1,0,-2)
24.30	3.6633	1.3	(0,2,-1)
24.31	3.6619	1.1	(1,-2,0)
24.95	3.5689	1.1	(1,-2,1)
24.96	3.5668	1.3	(0,2,0)
25.73	3.4621	1.3	(1,1,-2)
26.17	3.4052	1.1	(1,-1,2)
27.80	3.2091	1.3	(0,1,2)
28.13	3.1721	1.2	(2,-1,-1)
28.17	3.1682	57.9	(2,0,-1)

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Energy Properties

Formation Energy/atom

-2.21079

eV/atom

Energy/atom

-21.20262

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.2026

eV/atom

Volume/atom

20.59

Å³

c/a Ratio

1.2891

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1142

J/mol·K

Ω Parameter

0.5266

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.245%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6929

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.415

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7789

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.490

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Related Tasks

Related computation task IDs (1)

aaahfoxs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296792

Reference Citation

The crystal structure and related material properties of NaHo9S10 were obtained from the Materials Project database (MP-ID: mp-3296792, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_NaHo9S10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71988998
_cell_length_b   7.75151633
_cell_length_c   8.66232157
_cell_angle_alpha   102.99350222
_cell_angle_beta   97.44497742
_cell_angle_gamma   106.75794074
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHo9S10
_chemical_formula_sum   'Na1 Ho9 S10'
_cell_volume   411.74997183
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.00000000  0.50000000  0.00000000  1.0
  Ho  Ho1  1  0.79893579  0.60224410  0.60258854  1.0
  Ho  Ho2  1  0.60606314  0.20110943  0.20440076  1.0
  Ho  Ho3  1  0.39393686  0.79889057  0.79559924  1.0
  Ho  Ho4  1  0.60189044  0.70402646  0.20323425  1.0
  Ho  Ho5  1  0.20106421  0.39775590  0.39741146  1.0
  Ho  Ho6  1  0.39810956  0.29597354  0.79676575  1.0
  Ho  Ho7  1  0.00000000  0.00000000  0.00000000  1.0
  Ho  Ho8  1  0.20223787  0.90270952  0.40360616  1.0
  Ho  Ho9  1  0.79776213  0.09729048  0.59639384  1.0
  S  S10  1  0.69566215  0.65031139  0.90128603  1.0
  S  S11  1  0.50190054  0.25194023  0.49998496  1.0
  S  S12  1  0.69876577  0.14854019  0.90041950  1.0
  S  S13  1  0.30123423  0.85145981  0.09958050  1.0
  S  S14  1  0.49809946  0.74805977  0.50001504  1.0
  S  S15  1  0.09798078  0.44841692  0.69840561  1.0
  S  S16  1  0.30433785  0.34968861  0.09871397  1.0
  S  S17  1  0.90327599  0.05004284  0.29947040  1.0
  S  S18  1  0.09672401  0.94995716  0.70052960  1.0
  S  S19  1  0.90201922  0.55158308  0.30159439  1.0

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